Compound information
- Natural Products
- ZC181886
- Molecular Formula
- C10H9FO2
- Molecular Weight
- 180.058657748 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
- InChI Key
- GEFZIAWNHFKQDM-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(F)cc1
- Source
- ZINC000100007650
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.401 |
| LogS | -2.455 | LogD | 1.211 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.008 |
| HIA | 0.975 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.416 |
| MDCK | -4.497 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 41.876 |
| VD | 1.042 | Fu | 0.35 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.951 | CYP1A2 substrate | 0.491 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.348 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.243 |
| CYP2C9 substrate | 0.793 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.516 | CYP2E1 substrate | 0.349 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.09 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.673 | CL | 8.543 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.51 |
| FDAMDD | 0.161 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.775 | Eye Corrosion | 0.956 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.111 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.432 | IGC50 | 3.148 |
| LC50FM | 4.47 | LC50DM | 3.479 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.045 | NR-Aromatase | 0.036 |
| NR-ER | 0.334 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.053 |
| SR-MMP | 0.015 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.